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Comment on "Chemical versus van der Waals Interaction: The role of the Heteroatom in the Flat Adsorption of Aromatic Molecules C6H6, C5NH5, and C4N2H4 on the Cu(110) Surface"

W. Ji1, L. A. Zotti2, H.-J. Gao3, and W. A. Hofer4

1Centre for the Physics of Materials & Department of Physics McGill University Montréal, Canada H3A 2T8
2Departamento de Física Teórica de la Materia Condensada Universidad Autónoma de Madrid, E-28049 Madrid, Spain
3Institute of Physics, Chinese Academy of Sciences Beijing 100080, China
4Surface Science Research Centre University of Liverpool L69 3BX Liverpool, United Kingdom

DOI:10.1103/PhysRevLett.104.099703    Publication Date: 5 Mar 2010


Abstract:

 

In a recent Letter [1], Atodiresei et al. found that standard density function theory (DFT) suggests chemisorption of benzene (Bz), but physisorption of Pyridine (Py) and Pyrazine (Pz) on Cu(110). However, the inclusion of nonself- consistent van der Waals (vdW) corrections to standard DFT could change the suggested physisorption of Py on Cu(110) to chemisorption, while that of Pz remains physisorbed also with vdW corrections. Based on this change and some supplementary analysis, the authors concluded that vdW corrections are crucial for a reliable study of -conjugated heterocycle molecules adsorbed on Cu(110). But as a more thorough analysis, presented here, reveals, the structures adopted in the Letter are not in fact the most stable configurations. A different, and more stable adsorption configuration leads to a much shorter molecule-substrate distance (MSD) even within standard DFT methods, strongly indicating the chemisorbed nature of Pz adsorbed on Cu(110), and contradicting
the primary conclusion in the Letter [1].In a recent Letter [1], Atodiresei et al. found that standard
density function theory (DFT) suggests chemisorption
of benzene (Bz), but physisorption of Pyridine (Py) and
Pyrazine (Pz) on Cu(110). However, the inclusion of nonself-
consistent van der Waals (vdW) corrections to standard
DFT could change the suggested physisorption of Py
on Cu(110) to chemisorption, while that of Pz remains
physisorbed also with vdW corrections. Based on this
change and some supplementary analysis, the authors concluded
that vdW corrections are crucial for a reliable study
of -conjugated heterocycle molecules adsorbed on
Cu(110). But as a more thorough analysis, presented
here, reveals, the structures adopted in the Letter are not
in fact the most stable configurations. A different, and
more stable adsorption configuration leads to a much
shorter molecule-substrate distance (MSD) even within
standard DFT methods, strongly indicating the chemisorbed
nature of Pz adsorbed on Cu(110), and contradicting
the primary conclusion in the Letter [1].

Keywords:


View: Phys. Rev. Lett.  104, 099703 (2010)     Local Copy

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